4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C42H53B3BrN3O6+2 — CID 159289971

IUPAC4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cccc2c1C=[C+]N2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2C=[C+]N3)OC1(C)C.c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H17BNO2.C12H24B2O4.C8H5BrN.C8H7N/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-2-1-3-8-6(7)4-5-10-8;1-2-4-8-7(3-1)5-6-9-8/h5-8,16H,1-4H3;1-8H3;1-4,10H;1-6,9H/q+1;;+1;
InChIKeyKZZIZRCJVMORNS-UHFFFAOYSA-N
MW808.24 g/mol
LogP9.25
Rot. Bonds2

About 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159289971) has the molecular formula C42H53B3BrN3O6+2 and a molecular weight of 808.24 g/mol. Its IUPAC name is 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159289971
Molecular FormulaC42H53B3BrN3O6+2
Molecular Weight808.24 g/mol
Exact Mass807.34
IUPAC Name4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cccc2c1C=[C+]N2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2C=[C+]N3)OC1(C)C.c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H17BNO2.C12H24B2O4.C8H5BrN.C8H7N/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-2-1-3-8-6(7)4-5-10-8;1-2-4-8-7(3-1)5-6-9-8/h5-8,16H,1-4H3;1-8H3;1-4,10H;1-6,9H/q+1;;+1;
InChIKeyKZZIZRCJVMORNS-UHFFFAOYSA-N
XLogP9.25
TPSA95.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.24
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
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1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159289971) is 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc2c1C=[C+]N2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2C=[C+]N3)OC1(C)C.c1ccc2[nH]ccc2c1.
What is the InChIKey of 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is KZZIZRCJVMORNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BNO2.C12H24B2O4.C8H5BrN.C8H7N/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-2-1-3-8-6(7)4-5-10-8;1-2-4-8-7(3-1)5-6-9-8/h5-8,16H,1-4H3;1-8H3;1-4,10H;1-6,9H/q+1;;+1;.
What are the key properties of 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 808.24 g/mol, XLogP of 9.25, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dihydroindol-2-ylium;1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroindol-2-ylium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159289971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).